N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide

C21H14BrNO — CID 135017964

IUPACN-(4-bromophenyl)-2-(2-phenylethynyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H14BrNO/c22-18-12-14-19(15-13-18)23-21(24)20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,23,24)
InChIKeyHTNWSYNBZDGKLX-UHFFFAOYSA-N
MW376.25 g/mol
LogP5.10
Rot. Bonds2

About N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide

N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide (PubChem CID 135017964) has the molecular formula C21H14BrNO and a molecular weight of 376.25 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2-phenylethynyl)benzamide
PubChem CID135017964
Molecular FormulaC21H14BrNO
Molecular Weight376.25 g/mol
Exact Mass375.03
IUPAC NameN-(4-bromophenyl)-2-(2-phenylethynyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H14BrNO/c22-18-12-14-19(15-13-18)23-21(24)20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,23,24)
InChIKeyHTNWSYNBZDGKLX-UHFFFAOYSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-(2-phenylethynyl)benzamide
CID 135017880
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
2-ethynyl-N-phenylbenzamide
CID 25216325
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226
2-[(2-bromobenzoyl)amino]-N-(4-bromophenyl)benzamide
CID 55358520
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
N-(benzhydrylideneamino)-2-(2-phenylethynyl)benzamide
CID 146166671
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
2-[(4-bromophenyl)sulfonylamino]-N-phenylbenzamide
CID 2332035
1-N,4-N-bis(4-bromophenyl)naphthalene-1,4-dicarboxamide;bis(N,N-dimethylacetamide)
CID 139078080

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide?
The IUPAC name of N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide (CID 135017964) is N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide?
The canonical SMILES for N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide is O=C(Nc1ccc(Br)cc1)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide?
The InChIKey is HTNWSYNBZDGKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO/c22-18-12-14-19(15-13-18)23-21(24)20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,23,24).
What are the key properties of N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide?
N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide has a molecular weight of 376.25 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide is sourced from PubChem (CID 135017964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).